ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H23F3N2O5S2 — CID 22305251

IUPACethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2cccc(C(F)(F)F)c2S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C21H23F3N2O5S2/c1-3-31-20(28)17-12-7-4-5-10-15(12)32-19(17)26-16(27)11-25-14-9-6-8-13(21(22,23)24)18(14)33(2,29)30/h6,8-9,25H,3-5,7,10-11H2,1-2H3,(H,26,27)
InChIKeyJUFPRRFTLNTDKS-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.28
Rot. Bonds7

About ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22305251) has the molecular formula C21H23F3N2O5S2 and a molecular weight of 504.55 g/mol. Its IUPAC name is ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22305251
Molecular FormulaC21H23F3N2O5S2
Molecular Weight504.55 g/mol
Exact Mass504.10
IUPAC Nameethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNc2cccc(C(F)(F)F)c2S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C21H23F3N2O5S2/c1-3-31-20(28)17-12-7-4-5-10-15(12)32-19(17)26-16(27)11-25-14-9-6-8-13(21(22,23)24)18(14)33(2,29)30/h6,8-9,25H,3-5,7,10-11H2,1-2H3,(H,26,27)
InChIKeyJUFPRRFTLNTDKS-UHFFFAOYSA-N
XLogP4.28
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(2-fluoro-3-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22305171
ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202
ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9103871
ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7922722
ethyl 2-[[2-[2-(2-oxopyrrolidin-1-yl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17392115
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1042634
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride
CID 163325879
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 37274773
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22305251) is ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNc2cccc(C(F)(F)F)c2S(C)(=O)=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JUFPRRFTLNTDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S2/c1-3-31-20(28)17-12-7-4-5-10-15(12)32-19(17)26-16(27)11-25-14-9-6-8-13(21(22,23)24)18(14)33(2,29)30/h6,8-9,25H,3-5,7,10-11H2,1-2H3,(H,26,27).
What are the key properties of ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22305251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).